2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile

C54H24F9N3 — CID 123420336

IUPAC2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1c2ccccc2-c2c1c1c(c3c2C(=C(C#N)c2ccc(C(F)(F)F)cc2)c2ccccc2-3)C(=C(C#N)c2ccc(C(F)(F)F)cc2)c2ccccc2-1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C54H24F9N3/c55-52(56,57)31-19-13-28(14-20-31)40(25-64)43-34-7-1-4-10-37(34)46-49(43)47-38-11-5-2-8-35(38)45(42(27-66)30-17-23-33(24-18-30)54(61,62)63)51(47)48-39-12-6-3-9-36(39)44(50(46)48)41(26-65)29-15-21-32(22-16-29)53(58,59)60/h1-24H
InChIKeyOZTCBKIJKYWHEW-UHFFFAOYSA-N
MW885.79 g/mol
LogP15.13
Rot. Bonds3

About 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile

2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 123420336) has the molecular formula C54H24F9N3 and a molecular weight of 885.79 g/mol. Its IUPAC name is 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID123420336
Molecular FormulaC54H24F9N3
Molecular Weight885.79 g/mol
Exact Mass885.18
IUPAC Name2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1c2ccccc2-c2c1c1c(c3c2C(=C(C#N)c2ccc(C(F)(F)F)cc2)c2ccccc2-3)C(=C(C#N)c2ccc(C(F)(F)F)cc2)c2ccccc2-1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C54H24F9N3/c55-52(56,57)31-19-13-28(14-20-31)40(25-64)43-34-7-1-4-10-37(34)46-49(43)47-38-11-5-2-8-35(38)45(42(27-66)30-17-23-33(24-18-30)54(61,62)63)51(47)48-39-12-6-3-9-36(39)44(50(46)48)41(26-65)29-15-21-32(22-16-29)53(58,59)60/h1-24H
InChIKeyOZTCBKIJKYWHEW-UHFFFAOYSA-N
XLogP15.13
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.79
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile (CID 123420336) is 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile is N#CC(=C1c2ccccc2-c2c1c1c(c3c2C(=C(C#N)c2ccc(C(F)(F)F)cc2)c2ccccc2-3)C(=C(C#N)c2ccc(C(F)(F)F)cc2)c2ccccc2-1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is OZTCBKIJKYWHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H24F9N3/c55-52(56,57)31-19-13-28(14-20-31)40(25-64)43-34-7-1-4-10-37(34)46-49(43)47-38-11-5-2-8-35(38)45(42(27-66)30-17-23-33(24-18-30)54(61,62)63)51(47)48-39-12-6-3-9-36(39)44(50(46)48)41(26-65)29-15-21-32(22-16-29)53(58,59)60/h1-24H.
What are the key properties of 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile?
2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 885.79 g/mol, XLogP of 15.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 123420336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).